ML ISTART: Difference between revisions
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The following cases can be selected: | The following cases can be selected: | ||
*{{TAG|ML_FF_ISTART}}=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed. | *{{TAG|ML_FF_ISTART}}=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed. | ||
*{{TAG|ML_FF_ISTART}}=1: The program reads the training data stored in the {{TAG| | *{{TAG|ML_FF_ISTART}}=1: The program reads the training data stored in the {{TAG|ML_ABCAR}} file and restarts the training calculation. Learning is executed. | ||
*{{TAG|ML_FF_ISTART}}=2: The program reads the training data stored in the {{TAG| | *{{TAG|ML_FF_ISTART}}=2: The program reads the training data stored in the {{TAG|ML_ABCAR}} file and force field parameters stored in the {{TAG|ML_FFCAR}} file and executes calculations using the force field only. No learning is executed. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 08:29, 13 December 2019
ML_FF_ISTART = [integer]
Default: ML_FF_ISTART = 0
Description: This tag decides if and how calculations are continued from existing data in machine learning force field method.
The following cases can be selected:
- ML_FF_ISTART=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed.
- ML_FF_ISTART=1: The program reads the training data stored in the ML_ABCAR file and restarts the training calculation. Learning is executed.
- ML_FF_ISTART=2: The program reads the training data stored in the ML_ABCAR file and force field parameters stored in the ML_FFCAR file and executes calculations using the force field only. No learning is executed.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_W1_MB, ML_FF_W2_MB, ML_FF_WTOTEN, ML_FF_WTIFOR, ML_FF_WTSIF